REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1lod_1_B DATA FIRST_RESID 1 DATA SEQUENCE ETSYTLNEVV PLKEFVPEWV RIGFSATTGA EFAAHEVLSW YFHSELA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.568 176.600 -0.054 0.000 1.382 1 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 1 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 2 T N 0.590 115.110 114.554 -0.057 0.000 2.756 2 T HA 0.692 5.043 4.350 0.001 0.000 0.290 2 T C -0.282 174.301 174.700 -0.195 0.000 0.985 2 T CA -0.365 61.656 62.100 -0.132 0.000 0.955 2 T CB 1.483 70.315 68.868 -0.061 0.000 0.930 2 T HN -0.144 nan 8.240 nan 0.000 0.451 3 S N 2.043 117.534 115.700 -0.348 0.000 2.600 3 S HA 0.759 5.230 4.470 0.001 0.000 0.300 3 S C -1.537 172.657 174.600 -0.677 0.000 1.087 3 S CA -0.739 57.267 58.200 -0.324 0.000 0.965 3 S CB 1.043 64.159 63.200 -0.140 0.000 1.089 3 S HN 0.612 nan 8.310 nan 0.000 0.496 4 Y N 0.279 120.588 120.300 0.016 0.000 2.396 4 Y HA 0.526 5.077 4.550 0.001 0.000 0.332 4 Y C 0.137 176.049 175.900 0.020 0.000 1.034 4 Y CA -0.636 57.473 58.100 0.016 0.000 1.057 4 Y CB 2.183 40.653 38.460 0.015 0.000 1.220 4 Y HN 0.485 nan 8.280 nan 0.000 0.440 5 T N 4.335 118.969 114.554 0.133 0.000 2.900 5 T HA 0.701 5.051 4.350 0.001 0.000 0.295 5 T C -1.807 172.942 174.700 0.082 0.000 1.044 5 T CA -0.621 61.532 62.100 0.088 0.000 0.995 5 T CB 1.777 70.675 68.868 0.049 0.000 1.072 5 T HN 0.425 nan 8.240 nan 0.000 0.473 6 L N 2.801 124.064 121.223 0.067 0.000 2.455 6 L HA 0.713 5.054 4.340 0.001 0.000 0.264 6 L C -1.530 175.367 176.870 0.044 0.000 0.968 6 L CA -0.319 54.552 54.840 0.053 0.000 0.827 6 L CB 2.122 44.211 42.059 0.049 0.000 1.317 6 L HN 0.616 nan 8.230 nan 0.000 0.407 7 N N 2.218 120.940 118.700 0.036 0.000 2.238 7 N HA 0.759 5.499 4.740 0.001 0.000 0.302 7 N C -1.727 173.800 175.510 0.029 0.000 1.072 7 N CA -0.538 52.532 53.050 0.033 0.000 0.792 7 N CB 1.823 40.328 38.487 0.029 0.000 1.425 7 N HN 0.612 nan 8.380 nan 0.000 0.478 8 E N 0.610 120.829 120.200 0.030 0.000 2.390 8 E HA 0.414 4.764 4.350 0.001 0.000 0.280 8 E C -1.777 174.844 176.600 0.036 0.000 0.992 8 E CA -0.639 55.779 56.400 0.029 0.000 0.790 8 E CB 1.599 31.313 29.700 0.024 0.000 1.248 8 E HN 0.157 nan 8.360 nan 0.000 0.447 9 V N 2.752 122.691 119.914 0.041 0.000 2.385 9 V HA 0.468 4.588 4.120 0.001 0.000 0.269 9 V C -0.550 175.590 176.094 0.077 0.000 1.043 9 V CA -0.513 61.817 62.300 0.050 0.000 0.906 9 V CB 1.184 33.033 31.823 0.044 0.000 0.995 9 V HN 0.483 nan 8.190 nan 0.000 0.467 10 V N 7.725 127.696 119.914 0.094 0.000 2.398 10 V HA 0.329 4.450 4.120 0.001 0.000 0.282 10 V C -2.129 174.076 176.094 0.184 0.000 1.014 10 V CA -1.323 61.075 62.300 0.164 0.000 0.838 10 V CB 1.977 33.871 31.823 0.118 0.000 1.018 10 V HN 0.792 nan 8.190 nan 0.000 0.432 11 P HA 0.151 nan 4.420 nan 0.000 0.256 11 P C 0.914 178.214 177.300 -0.000 0.000 1.688 11 P CA -0.244 62.877 63.100 0.036 0.000 1.162 11 P CB 1.009 32.676 31.700 -0.054 0.000 1.870 12 L N 2.756 124.028 121.223 0.083 0.000 2.051 12 L HA -0.219 4.121 4.340 0.001 0.000 0.214 12 L C 2.524 179.391 176.870 -0.004 0.000 1.076 12 L CA 1.929 56.832 54.840 0.104 0.000 0.758 12 L CB -0.952 41.149 42.059 0.070 0.000 0.890 12 L HN 0.257 nan 8.230 nan 0.000 0.433 13 K N -0.681 119.675 120.400 -0.073 0.000 2.218 13 K HA -0.209 4.112 4.320 0.001 0.000 0.205 13 K C 1.622 178.116 176.600 -0.177 0.000 1.046 13 K CA 1.333 57.558 56.287 -0.103 0.000 0.933 13 K CB 0.098 32.539 32.500 -0.098 0.000 0.728 13 K HN 0.316 nan 8.250 nan 0.000 0.454 14 E N -0.618 119.362 120.200 -0.367 0.000 2.371 14 E HA -0.083 4.267 4.350 0.001 0.000 0.194 14 E C 1.302 177.595 176.600 -0.511 0.000 1.012 14 E CA 0.780 56.847 56.400 -0.554 0.000 0.860 14 E CB 0.072 29.208 29.700 -0.939 0.000 0.811 14 E HN 0.354 nan 8.360 nan 0.000 0.502 15 F N -0.700 119.248 119.950 -0.004 0.000 2.637 15 F HA 0.185 4.712 4.527 0.001 0.000 0.284 15 F C 0.989 176.789 175.800 -0.000 0.000 1.105 15 F CA -0.228 57.772 58.000 -0.001 0.000 1.356 15 F CB 0.303 39.302 39.000 -0.001 0.000 1.096 15 F HN -0.299 nan 8.300 nan 0.000 0.616 16 V N 1.505 121.507 119.914 0.147 0.000 2.769 16 V HA 0.443 4.563 4.120 0.001 0.000 0.312 16 V C -1.878 174.244 176.094 0.047 0.000 1.058 16 V CA -1.991 60.364 62.300 0.093 0.000 0.952 16 V CB 1.963 33.843 31.823 0.095 0.000 1.019 16 V HN -0.113 nan 8.190 nan 0.000 0.445 17 P HA 0.200 nan 4.420 nan 0.000 0.272 17 P C 0.521 177.831 177.300 0.016 0.000 1.254 17 P CA -0.187 62.941 63.100 0.047 0.000 0.795 17 P CB 0.598 32.346 31.700 0.080 0.000 1.022 18 E N -0.977 119.227 120.200 0.008 0.000 2.106 18 E HA -0.109 4.242 4.350 0.001 0.000 0.192 18 E C -0.181 176.255 176.600 -0.273 0.000 0.984 18 E CA 1.093 57.419 56.400 -0.124 0.000 0.806 18 E CB -0.063 29.576 29.700 -0.103 0.000 0.750 18 E HN 0.438 nan 8.360 nan 0.000 0.458 19 W N 1.024 122.322 121.300 -0.004 0.000 2.429 19 W HA 0.360 5.020 4.660 0.000 0.000 0.314 19 W C -0.414 176.099 176.519 -0.011 0.000 1.062 19 W CA -0.814 56.526 57.345 -0.009 0.000 1.211 19 W CB 1.285 30.739 29.460 -0.011 0.000 1.305 19 W HN -0.237 nan 8.180 nan 0.000 0.476 20 V N 0.722 120.746 119.914 0.183 0.000 3.141 20 V HA 0.675 4.795 4.120 0.001 0.000 0.312 20 V C -0.428 175.710 176.094 0.073 0.000 1.157 20 V CA -1.721 60.638 62.300 0.098 0.000 1.041 20 V CB 2.037 33.882 31.823 0.036 0.000 1.071 20 V HN 0.507 nan 8.190 nan 0.000 0.441 21 R N 0.943 121.459 120.500 0.027 0.000 2.732 21 R HA 0.790 5.130 4.340 0.001 0.000 0.278 21 R C -0.949 175.320 176.300 -0.051 0.000 0.976 21 R CA -0.663 55.430 56.100 -0.012 0.000 0.963 21 R CB 2.112 32.412 30.300 0.000 0.000 1.150 21 R HN 0.942 nan 8.270 nan 0.000 0.478 22 I N -2.107 118.404 120.570 -0.099 0.000 2.740 22 I HA 0.906 5.076 4.170 0.001 0.000 0.303 22 I C 0.085 176.165 176.117 -0.061 0.000 1.044 22 I CA -0.700 60.530 61.300 -0.117 0.000 1.064 22 I CB 2.474 40.322 38.000 -0.253 0.000 1.249 22 I HN 0.697 nan 8.210 nan 0.000 0.433 23 G N 2.737 111.426 108.800 -0.185 0.000 2.348 23 G HA2 0.533 4.493 3.960 0.001 0.000 0.296 23 G HA3 0.533 4.493 3.960 0.001 0.000 0.296 23 G C -2.055 172.470 174.900 -0.626 0.000 1.258 23 G CA -0.707 44.188 45.100 -0.340 0.000 0.868 23 G HN 0.501 nan 8.290 nan 0.000 0.488 24 F N 0.772 120.585 119.950 -0.227 0.000 2.561 24 F HA 0.805 5.333 4.527 0.000 0.000 0.321 24 F C 0.604 176.319 175.800 -0.142 0.000 1.065 24 F CA -0.514 57.352 58.000 -0.223 0.000 0.934 24 F CB 2.684 41.496 39.000 -0.313 0.000 1.215 24 F HN 0.653 nan 8.300 nan 0.000 0.471 25 S N 1.048 116.796 115.700 0.079 0.000 2.569 25 S HA 0.992 5.462 4.470 0.001 0.000 0.280 25 S C -1.176 173.384 174.600 -0.066 0.000 1.111 25 S CA -0.611 57.589 58.200 0.000 0.000 0.887 25 S CB 2.035 65.223 63.200 -0.020 0.000 1.095 25 S HN 1.203 nan 8.310 nan 0.000 0.476 26 A N 1.184 123.931 122.820 -0.122 0.000 2.606 26 A HA 0.984 5.304 4.320 0.001 0.000 0.293 26 A C -0.345 177.111 177.584 -0.213 0.000 1.082 26 A CA -0.476 51.388 52.037 -0.289 0.000 0.685 26 A CB 1.359 20.087 19.000 -0.453 0.000 1.284 26 A HN 1.896 nan 8.150 nan 0.000 0.408 27 T N -1.692 112.711 114.554 -0.253 0.000 2.843 27 T HA 0.866 5.217 4.350 0.001 0.000 0.302 27 T C -0.310 174.385 174.700 -0.008 0.000 1.232 27 T CA 0.003 62.053 62.100 -0.083 0.000 1.009 27 T CB 1.407 70.245 68.868 -0.051 0.000 1.254 27 T HN 1.924 nan 8.240 nan 0.000 0.504 28 T N -2.151 112.440 114.554 0.062 0.000 2.865 28 T HA 0.908 5.258 4.350 0.001 0.000 0.294 28 T C 0.360 175.111 174.700 0.085 0.000 1.119 28 T CA -0.155 62.018 62.100 0.121 0.000 1.007 28 T CB 1.633 70.623 68.868 0.202 0.000 1.225 28 T HN 1.249 nan 8.240 nan 0.000 0.515 29 G N -0.312 108.546 108.800 0.098 0.000 3.420 29 G HA2 0.572 4.532 3.960 0.001 0.000 0.183 29 G HA3 0.572 4.532 3.960 0.001 0.000 0.183 29 G C 1.078 176.035 174.900 0.096 0.000 1.315 29 G CA 0.092 45.234 45.100 0.069 0.000 0.958 29 G HN 1.070 nan 8.290 nan 0.000 0.745 30 A N -0.488 122.378 122.820 0.078 0.000 2.067 30 A HA 0.369 4.690 4.320 0.001 0.000 0.217 30 A C 0.990 178.656 177.584 0.136 0.000 1.156 30 A CA 1.115 53.207 52.037 0.092 0.000 0.683 30 A CB -0.212 18.819 19.000 0.052 0.000 0.808 30 A HN 0.457 nan 8.150 nan 0.000 0.455 31 E N -1.813 118.445 120.200 0.096 0.000 2.299 31 E HA 0.644 4.994 4.350 0.001 0.000 0.260 31 E C -1.092 175.559 176.600 0.085 0.000 0.944 31 E CA -0.765 55.631 56.400 -0.007 0.000 0.815 31 E CB 1.668 31.298 29.700 -0.117 0.000 1.252 31 E HN 0.397 nan 8.360 nan 0.000 0.418 32 F N -1.455 118.503 119.950 0.013 0.000 2.741 32 F HA 0.865 5.392 4.527 0.001 0.000 0.313 32 F C -1.401 174.395 175.800 -0.008 0.000 1.153 32 F CA -1.013 57.000 58.000 0.022 0.000 0.931 32 F CB 1.063 40.070 39.000 0.012 0.000 1.335 32 F HN 0.547 nan 8.300 nan 0.000 0.460 33 A N 0.621 123.562 122.820 0.202 0.000 2.586 33 A HA 0.853 5.174 4.320 0.001 0.000 0.291 33 A C -1.671 175.847 177.584 -0.110 0.000 1.062 33 A CA -0.546 51.480 52.037 -0.019 0.000 0.666 33 A CB 0.693 19.555 19.000 -0.230 0.000 1.281 33 A HN 2.030 nan 8.150 nan 0.000 0.421 34 A N 1.069 123.795 122.820 -0.157 0.000 2.327 34 A HA 0.677 4.997 4.320 0.001 0.000 0.283 34 A C -0.465 176.904 177.584 -0.359 0.000 1.127 34 A CA -0.227 51.725 52.037 -0.142 0.000 0.810 34 A CB 0.135 19.097 19.000 -0.064 0.000 1.066 34 A HN 0.755 nan 8.150 nan 0.000 0.492 35 H N 1.810 120.867 119.070 -0.021 0.000 2.727 35 H HA 0.424 4.981 4.556 0.001 0.000 0.330 35 H C -0.937 174.341 175.328 -0.083 0.000 0.986 35 H CA -0.193 55.822 56.048 -0.054 0.000 1.251 35 H CB 1.324 31.053 29.762 -0.055 0.000 1.493 35 H HN 0.816 nan 8.280 nan 0.000 0.515 36 E N 1.831 122.013 120.200 -0.031 0.000 2.340 36 E HA 0.446 4.797 4.350 0.001 0.000 0.273 36 E C -0.946 175.570 176.600 -0.140 0.000 0.891 36 E CA -0.970 55.387 56.400 -0.072 0.000 0.757 36 E CB 3.358 33.027 29.700 -0.052 0.000 1.231 36 E HN 0.119 nan 8.360 nan 0.000 0.439 37 V N 2.956 122.753 119.914 -0.195 0.000 2.459 37 V HA 0.150 4.271 4.120 0.001 0.000 0.295 37 V C -0.016 176.008 176.094 -0.116 0.000 1.029 37 V CA -0.380 61.759 62.300 -0.268 0.000 0.874 37 V CB 1.503 32.979 31.823 -0.578 0.000 0.985 37 V HN 0.627 nan 8.190 nan 0.000 0.438 38 L N 3.456 124.641 121.223 -0.064 0.000 2.470 38 L HA 0.322 4.662 4.340 0.001 0.000 0.219 38 L C 0.833 177.736 176.870 0.055 0.000 1.071 38 L CA 0.798 55.638 54.840 0.001 0.000 0.850 38 L CB 0.210 42.271 42.059 0.003 0.000 1.040 38 L HN 0.849 nan 8.230 nan 0.000 0.475 39 S N -2.972 112.784 115.700 0.093 0.000 2.565 39 S HA 0.566 5.036 4.470 0.001 0.000 0.269 39 S C -1.972 172.822 174.600 0.323 0.000 1.153 39 S CA -0.787 57.525 58.200 0.187 0.000 0.835 39 S CB 1.923 65.218 63.200 0.158 0.000 1.122 39 S HN 0.066 nan 8.310 nan 0.000 0.462 40 W N 1.847 123.257 121.300 0.184 0.000 3.274 40 W HA 0.685 5.346 4.660 0.001 0.000 0.327 40 W C -2.612 174.076 176.519 0.281 0.000 1.172 40 W CA -1.425 56.076 57.345 0.259 0.000 1.217 40 W CB 1.278 30.926 29.460 0.313 0.000 1.376 40 W HN 0.878 nan 8.180 nan 0.000 0.507 41 Y N 7.209 127.724 120.300 0.358 0.000 2.425 41 Y HA 0.738 5.288 4.550 0.000 0.000 0.344 41 Y C -2.159 173.808 175.900 0.111 0.000 0.969 41 Y CA -1.927 56.250 58.100 0.128 0.000 1.052 41 Y CB 1.544 40.082 38.460 0.129 0.000 1.215 41 Y HN 0.291 nan 8.280 nan 0.000 0.451 42 F N 6.535 125.843 119.950 -1.069 0.000 2.581 42 F HA 0.490 5.017 4.527 0.000 0.000 0.311 42 F C -1.804 173.554 175.800 -0.736 0.000 1.113 42 F CA -0.436 57.064 58.000 -0.833 0.000 0.935 42 F CB 1.364 39.985 39.000 -0.631 0.000 1.232 42 F HN 0.724 nan 8.300 nan 0.000 0.445 43 H N 3.776 122.051 119.070 -1.325 0.000 2.782 43 H HA 0.571 5.127 4.556 0.001 0.000 0.347 43 H C -1.722 173.102 175.328 -0.839 0.000 1.038 43 H CA -0.371 55.202 56.048 -0.792 0.000 1.255 43 H CB 2.042 31.589 29.762 -0.358 0.000 1.623 43 H HN 0.758 nan 8.280 nan 0.000 0.525 44 S N 3.699 118.772 115.700 -1.045 0.000 2.568 44 S HA 0.462 4.932 4.470 0.001 0.000 0.293 44 S C -0.753 173.497 174.600 -0.584 0.000 1.089 44 S CA -0.954 56.853 58.200 -0.655 0.000 0.945 44 S CB 3.081 66.132 63.200 -0.248 0.000 1.077 44 S HN 0.758 nan 8.310 nan 0.000 0.485 45 E N 0.879 120.875 120.200 -0.341 0.000 2.278 45 E HA 0.486 4.836 4.350 0.001 0.000 0.272 45 E C -2.146 174.377 176.600 -0.129 0.000 0.890 45 E CA -0.757 55.523 56.400 -0.199 0.000 0.770 45 E CB 1.605 31.233 29.700 -0.120 0.000 1.212 45 E HN 0.629 nan 8.360 nan 0.000 0.415 46 L N 4.371 125.529 121.223 -0.108 0.000 2.318 46 L HA 0.634 4.974 4.340 0.001 0.000 0.277 46 L C -0.273 176.557 176.870 -0.067 0.000 1.008 46 L CA -0.173 54.608 54.840 -0.098 0.000 0.846 46 L CB 0.884 42.864 42.059 -0.131 0.000 1.220 46 L HN 0.669 nan 8.230 nan 0.000 0.423 47 A N 0.000 122.789 122.820 -0.051 0.000 0.000 47 A HA 0.000 4.320 4.320 0.001 0.000 0.000 47 A CA 0.000 52.017 52.037 -0.034 0.000 0.000 47 A CB 0.000 18.983 19.000 -0.028 0.000 0.000 47 A HN 0.000 nan 8.150 nan 0.000 0.000